Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1011 | ||
| intra-residue [i = j] | 81 | ||
| sequential [| i - j | = 1] | 220 | ||
| medium range [1 < | i - j | < 5] | 239 | ||
| long range [| i - j | ≥ 5] | 471 | ||
| NOE constraints per restrained residue b | 6.0 | ||
| Hydrogen bond constraints: | |||
| Total | 92 | ||
| long range [| i - j | ≥ 5] | 34 | ||
| Dihedral-angle constraints: | 288 | ||
| Total number of restricting constraints b | 1391 | ||
| Total number of restricting constraints per restrained residue b | 8.3 | ||
| Restricting long-range constraints per restrained residue b | 3.0 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 19 | ||
| 0.2 - 0.5 Å | 10.8 | ||
| > 0.5 Å | 5.8 | ||
| RMS of distance violation / constraint | 0.09 Å | ||
| Maximum distance violation d | 1.78 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 3.75 | ||
| > 10 ° | 4.65 | ||
| RMS of dihedral angle violation / constraint | 3.36 ° | ||
| Maximum dihedral angle violation d | 44.30 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.709 | 0.95 | 0.812 | 0.691 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 5.0 Å | 0.9 Å | 0.9 Å |
| All heavy atoms | 5.7 Å | 1.3 Å | 1.2 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.10 | N/A | -0.08 |
| Procheck G-factor e (all dihedral angles) | 0.10 | N/A | 0.59 |
| Verify3D | 0.41 | 0.0227 | -0.80 |
| ProsaII (-ve) | 0.44 | 0.0460 | -0.87 |
| MolProbity clashscore | 6.90 | 1.0763 | 0.34 |
| General linear model RMSD prediction | 2.68 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 94.1% | ||
| Additionally allowed regions | 5.4% | ||
| Generously allowed regions | 0.6% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 97.2% | ||
| Allowed regions | 2.3% | ||
| Disallowed regions | 0.5% |